Information card for entry 2209017

Structure parameters

• Chemical name: (3R,4R)-(-)-3-Hydroxymethyl-4-phenyl-2-o-toluoyl-1,2,3,4-tetrahydroisoquinoline
• Formula: C24 H23 N O2
• Calculated formula: C24 H23 N O2
• SMILES: C1N([C@H]([C@@H](c2ccccc12)c1ccccc1)CO)C(=O)c1c(cccc1)C
• Title of publication: (3<i>R</i>,4<i>R</i>)-(‒)-3-Hydroxymethyl-4-phenyl-2-<i>o</i>-toluoyl-1,2,3,4-tetrahydroisoquinoline
• Authors of publication: Gzella, Andrzej; Chrzanowska, Maria; Dreas, Agnieszka; Kaczmarek, Michał S.; Woźniak, Zenon
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 5
• Pages of publication: o1774 - o1776
• a: 9.0424 ± 0.001 Å
• b: 10.4114 ± 0.0011 Å
• c: 20.191 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1900.9 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.031
• Residual factor for significantly intense reflections: 0.029
• Weighted residual factors for significantly intense reflections: 0.086
• Weighted residual factors for all reflections included in the refinement: 0.087
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes